2-(4-chloro-2-methylphenoxy)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 486942
• 分子式: C14H16ClN3O3
• 平均质量: 309.74814
• 单一同位素质量: 309.08801907
• SMILES: c1(nnc(o1)C)CN(C(=O)COc1c(cc(cc1)Cl)C)C
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C14H16ClN3O3/c1-9-6-11(15)4-5-12(9)20-8-14(19)18(3)7-13-17-16-10(2)21-13/h4-6H,7-8H2,1-3H3
• InChIKey: AFMFEUHPQYOVON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-(4-chloro-2-methylphenoxy)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.538965
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9535774
• LogD (pH = 7.4): 0.95357746
• Log P: 0.95357746
• 摩尔折射率: 79.3733 cm^3
• 极化性: 29.770763 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.85
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5